Topic
Tetrahydrofuran
About: Tetrahydrofuran is a research topic. Over the lifetime, 11778 publications have been published within this topic receiving 158241 citations. The topic is also known as: diethylene oxide & 1,4-epoxybutane.
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TL;DR: This study illustrates how the most stable symmetrically solvated dinuclear species, (THF)CH3Mg(μ-Cl)2MgCH3(THF), need to evolve to less stable asymmetricallySolvated species, ($CH3mg( μ-Cl), (£CH3CH3)2 and ($CHF)MgCl, in order to yield ligand exchange or product dissociation, to develop a more efficient catalyst.
Abstract: The Schlenk equilibrium is a complex reaction governing the presence of multiple chemical species in solution of Grignard reagents. The full characterization at the molecular level of the transformation of CH3MgCl into MgCl2 and Mg(CH3)2 in tetrahydrofuran (THF) by means of ab initio molecular dynamics simulations with enhanced-sampling metadynamics is presented. The reaction occurs via formation of dinuclear species bridged by chlorine atoms. At room temperature, the different chemical species involved in the reaction accept multiple solvation structures, with two to four THF molecules that can coordinate the Mg atoms. The energy difference between all dinuclear solvated structures is lower than 5 kcal mol–1. The solvent is shown to be a direct key player driving the Schlenk mechanism. In particular, this study illustrates how the most stable symmetrically solvated dinuclear species, (THF)CH3Mg(μ-Cl)2MgCH3(THF) and (THF)CH3Mg(μ-Cl)(μ-CH3)MgCl(THF), need to evolve to less stable asymmetrically solvated sp...
51 citations
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TL;DR: In this article, multiwalled carbon nanotubes have been prepared by pyrolysing tetrahydrofuran (THF) in the presence of nickelocene.
51 citations
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TL;DR: In this paper, a CF3-containing diamine, 2,2′-thiobis-[4-methyl(2-trifluoromethyl)4-aminophenoxy) phenyl ether] (DA), was successfully synthesized from 2-2′sulfide-bis-(4methyl phenol) and 2-chloro-5-nitrobenzotrifluorside.
51 citations
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TL;DR: The transient organoindium intermediates formed in the reaction of propargyl bromide with indium in aqueous media and tetrahydrofuran were investigated by NMR spectroscopy and found to be allenylindium(I) and allenylon(III) dibromide.
Abstract: The transient organoindium intermediates formed in the reaction of propargyl bromide with indium in aqueous media and tetrahydrofuran were investigated by NMR spectroscopy and found to be allenylindium(I) and allenylindium(III) dibromide. The influence of solvent and methyl substitution on the propargyl-allenylindium system was also studied. The experimental observations were supported by theoretical calculations using the B3LYP/6-311+G* method.
51 citations
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TL;DR: In this article, the same Re(I) starting material with bis(2-mercaptoimidazolyl)methane, H2C(timMe)2, has been characterized by IR, 1H and 13C NMR spectroscopy, and also by X-ray crystallographic analysis.
51 citations